(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

C26H33BrN4O4 — CID 166709313

About (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (PubChem CID 166709313) has the molecular formula C26H33BrN4O4 and a molecular weight of 545.48 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• PubChem CID: 166709313
• Molecular Formula: C26H33BrN4O4
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.17
• IUPAC Name: (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• SMILES: CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccccc1Br
• InChI: InChI=1S/C26H33BrN4O4/c1-4-21(23(32)25(34)28-16-19-12-8-9-13-20(19)27)30-24(33)22(14-17(2)3)31-26(35)29-15-18-10-6-5-7-11-18/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,28,34)(H,30,33)(H2,29,31,35)/t21?,22-/m0/s1
• InChIKey: DDLJUXPGMXAOCD-KEKNWZKVSA-N
• XLogP: 3.44
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (CID 166709313) is (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccccc1Br.

What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The InChIKey is DDLJUXPGMXAOCD-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H33BrN4O4/c1-4-21(23(32)25(34)28-16-19-12-8-9-13-20(19)27)30-24(33)22(14-17(2)3)31-26(35)29-15-18-10-6-5-7-11-18/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,28,34)(H,30,33)(H2,29,31,35)/t21?,22-/m0/s1.

What are the key properties of (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide has a molecular weight of 545.48 g/mol, XLogP of 3.44, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 166709313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).